1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 485620
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(=O)C(O)(CNCCc2nc(ccc2)C)CCCN1CCC1CCCCC1
• Canonical SMILES: Cc1cccc(n1)CCNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C22H35N3O2/c1-18-7-5-10-20(24-18)11-14-23-17-22(27)13-6-15-25(21(22)26)16-12-19-8-3-2-4-9-19/h5,7,10,19,23,27H,2-4,6,8-9,11-17H2,1H3
• InChIKey: PYVJQSGFSSPCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -2.92
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.68962854
• LogD (pH = 7.4): 0.9034374
• Log P: 2.3666778
• 摩尔折射率: 107.5843 cm^3
• 极化性: 42.479443 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.453548
• 质子受体: 4